N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide

C25H27FN2O2S — CID 4036279

IUPACN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccccc1F
InChIInChI=1S/C25H27FN2O2S/c1-3-15-27(25(30)22-11-7-8-12-23(22)26)18-24(29)28(16-20-9-5-4-6-10-20)17-21-14-13-19(2)31-21/h4-14H,3,15-18H2,1-2H3
InChIKeyNYLCTDXHUIVGIC-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.28
Rot. Bonds9

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide (PubChem CID 4036279) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
PubChem CID4036279
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC NameN-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccccc1F
InChIInChI=1S/C25H27FN2O2S/c1-3-15-27(25(30)22-11-7-8-12-23(22)26)18-24(29)28(16-20-9-5-4-6-10-20)17-21-14-13-19(2)31-21/h4-14H,3,15-18H2,1-2H3
InChIKeyNYLCTDXHUIVGIC-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 5035260
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propylbenzamide
CID 4562145
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-4-methylbenzamide
CID 5138821
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 5038624
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4098671
N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590419
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 3388863

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide?
The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide (CID 4036279) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide?
The InChIKey is NYLCTDXHUIVGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-3-15-27(25(30)22-11-7-8-12-23(22)26)18-24(29)28(16-20-9-5-4-6-10-20)17-21-14-13-19(2)31-21/h4-14H,3,15-18H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide?
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide has a molecular weight of 438.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propylbenzamide is sourced from PubChem (CID 4036279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).